1-(4-Fluorophenyl)-4-{[4-methoxy-4-(3-methylphenyl)cyclohexyl]amino}butan-1-one--hydrogen chloride--water (2/2/1)

CAS Number: 63867-28-7

Structure Viewer

Loading molecule structure...

Open the 3D tab to load the molecule viewer

Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

HCl.HCl.C24H30NO2F.C24H30NO2F.H2O

Molecular Weight

383.505

Drug-likeness

-0.6876

CAS

63867-28-7

InChI key

ZJZUVNPYNFGXSG-UHFFFAOYSA-N

SMILES

Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	63867-28-7
Molecule Name	1-(4-Fluorophenyl)-4-{[4-methoxy-4-(3-methylphenyl)cyclohexyl]amino}butan-1-one--hydrogen chloride--water (2/2/1)
Molecular Formula	HCl.HCl.C24H30NO2F.C24H30NO2F.H2O
SMILES	Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.Cc1cccc(C(CC2)(CCC2NCCCC(c(cc2)ccc2F)=O)OC)c1.O.Cl.Cl
InChI	InChI=1S/2C24H30FNO2.2ClH.H2O/c21-18-5-3-6-20(17-18)24(28-2)14-12-22(13-15-24)26-16-4-7-23(27)19-8-10-21(25)11-9-19;;;/h23,5-6,8-11,17,22,26H,4,7,12-16H2,1-2H3;2*1H;1H2
InChI Key	ZJZUVNPYNFGXSG-UHFFFAOYSA-N
CanonicalSyTyLFy	f607291574fa341b
TotalMolweight	857.947
Molecular Weight	383.505
MonoisotopicMass	383.226057
CLogP	4.6269
CLogS	-5.416
H Acceptors	3
H Donors	1
TotalSurfaceArea	308.83
Relative PSA	0.11171
PolarSurfaceArea	38.33
Drug-likeness	-0.6876
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.64286
Molecula Flexibility	0.49587
Molecular Complexity	0.76523
Fragments	5
Non HAtoms	28
NonCHAtoms	4
Electronegative Atoms	4
Rotatable Bond	8
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	13
Symmetricatoms	4
Amines	1
AlkylAmines	1
BasicNitrogens	1

Related CAS

Randomized CAS records for additional exploration.

CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-15-2	none	high	none	C7H8N2O2	152.153	-5.7806	ChemrytIQ
100-14-1	high	high	low	C7H6NO2Cl	171.583	-7.5061	ChemrytIQ
100-16-3	low	high	none	C6H7N3O2	153.141	-9.8627	ChemrytIQ
1000-77-7	high	high	none	HCl.C6H15NO6S2	261.318	1.5333	ChemrytIQ
1000025-92-2	none	none	none	C20H16N2O2	316.359	-6.3825	ChemrytIQ
100-17-4	none	none	none	C7H7NO3	153.137	-7.2945	ChemrytIQ
1000018-51-8	none	none	none	C10H10N2O2S2	254.333	1.3137	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000160-97-3	none	none	none	C24H28N2O3.C11H8O3	392.497	1.9926	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000339-55-8	none	none	none	C9H7O2F3	204.147	-12.197	ChemrytIQ
100004-54-4	none	high	none	C4H8Te	183.708	-3.9699	ChemrytIQ
1000166-63-1	none	high	none	C20H23N8O2Br	487.361	-0.90793	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100009-01-6	none	none	none	C15H13N3O3	283.286	-2.3895	ChemrytIQ
100-94-7	none	none	none	Cl.C16H20N	226.342	-1.9788	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100027-90-5	high	high	none	C20H26N2Cl2.HCl.HCl	365.346	4.1664	ChemrytIQ
1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100020-95-9	high	none	low	C12H17OCl	212.719	-11.962	ChemrytIQ
1000018-49-4	none	none	none	C14H19NO5S	313.373	2.5797	ChemrytIQ
1000339-54-7	none	none	none	C9H7O2F3	204.147	-11.176	ChemrytIQ
1000-00-6	none	none	high	C10H26OSi2	218.487	-62.76	ChemrytIQ
100-48-1	none	none	none	C6H4N2	104.112	-6.0498	ChemrytIQ
10-31-2001	none	none	none	C21H28NO6P	421.428	-10.542	ChemrytIQ
100-97-0	high	high	high	C6H12N4	140.189	1.5849	ChemrytIQ
100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
10002-06-9	none	none	none	C10H8N3ClS	237.714	2.0874	ChemrytIQ
1000018-39-2	high	high	low	C13H20N2O2S	268.38	1.9315	ChemrytIQ
1000339-52-5	none	none	none	C7H3N2O2F	166.111	-12.761	ChemrytIQ
10001-08-8	none	none	high	C11H22N2O	198.309	-3.1037	ChemrytIQ
100-52-7	high	high	high	C7H6O	106.124	-4.225	ChemrytIQ
100017-22-9	high	high	high	C5H8O2	100.117	-8.1063	ChemrytIQ
1000018-40-5	low	high	none	C11H16N2O2S	240.326	1.4856	ChemrytIQ
1000339-31-0	none	none	high	C12H16NCl	209.719	0.65299	ChemrytIQ
1000339-28-5	none	none	none	C14H8N2OBrCl	335.588	-0.59356	ChemrytIQ
100016-73-7	high	high	high	C6H5OCl.C10H16O.CH2O	152.236	-3.7075	ChemrytIQ
1000018-26-7	none	none	none	C16H23NO3	277.363	-15.052	ChemrytIQ
1000018-58-5	none	none	none	C6H4NBr2Cl	285.366	-3.6	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
100-75-4	high	high	high	C5H10N2O	114.147	-0.86877	ChemrytIQ
100021-81-6	none	none	none	H3O4P.C20H42N2O	326.566	-22.282	ChemrytIQ
100033-28-1	low	none	high	C6H9N7	179.186	-2.3035	ChemrytIQ
1000339-51-4	none	none	none	C7H4NO4F	185.11	-8.2861	ChemrytIQ
100021-05-4	none	none	none	C21H28O2	312.451	0.95307	ChemrytIQ
1000068-25-6	none	none	none	C13H15NO4BF	279.074	-46.077	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100027-27-8	none	none	none	CH3I.C20H24N2	292.425	3.4994	ChemrytIQ
100020-83-5	none	none	low	C7H11O3B	153.972	-20.814	ChemrytIQ
1000010-11-6	none	none	none	C28H44N2O2	440.669	-21.689	ChemrytIQ
100004-95-3	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
100008-36-4	none	none	none	C17H22O2	258.36	-5.6379	ChemrytIQ
100-19-6	none	none	none	C8H7NO3	165.148	-7.0365	ChemrytIQ
1000296-71-8	none	none	high	C19H27NO8S3	493.62	-2.9952	ChemrytIQ
1000018-25-6	none	none	none	C13H24N2O6S	336.408	-32.405	ChemrytIQ
1000058-38-7	none	none	none	C11H12N2O2	204.228	-4.6529	ChemrytIQ
100-40-3	none	none	high	C8H12	108.183	-9.1684	ChemrytIQ
100-32-3	none	none	none	C12H8N2O4S2	308.338	-7.3436	ChemrytIQ